MMsINC Database Search


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MMsINC code: MMs00410651

Type: Ionized
Formula: C₁₁H₅NO₅-2

SMILES:

O=C1Nc2cc(ccc2C=C1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C11H7NO5/c13-9-7(11(16)17)3-5-1-2-6(10(14)15)4-8(5)12-9/h1-4H,(H,12,13)(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1264 kcal/mol

Physical Properties
Molecular Weight: 231.163 g/mol	logS: -2.71092	SlogP: -1.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0148881	Sterimol/B1: 2.53564	Sterimol/B2: 2.8877	Sterimol/B3: 2.95751
Sterimol/B4: 5.72765	Sterimol/L: 12.9991

Surface and Volume Properties
Accessible surface: 392.395	Positive charged surface: 146.121	Negative charged surface: 246.274	Volume: 187.375
Hydrophobic surface: 139.097	Hydrophilic surface: 253.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00410650
ASINEX-ZINC04945635